3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile

C13H11N5O2 — CID 133288348

IUPAC3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile
SMILESN#Cc1ccc(N2CCc3[nH]ncc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O2/c14-6-9-1-2-12(13(5-9)18(19)20)17-4-3-11-10(8-17)7-15-16-11/h1-2,5,7H,3-4,8H2,(H,15,16)
InChIKeyPTXRMWXJBYYTBL-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds2

About 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile

3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile (PubChem CID 133288348) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile
PubChem CID133288348
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile
SMILESN#Cc1ccc(N2CCc3[nH]ncc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O2/c14-6-9-1-2-12(13(5-9)18(19)20)17-4-3-11-10(8-17)7-15-16-11/h1-2,5,7H,3-4,8H2,(H,15,16)
InChIKeyPTXRMWXJBYYTBL-UHFFFAOYSA-N
XLogP1.75
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
2-amino-6-(4-cyano-2-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 46663248
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
CID 71861507
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile?
The IUPAC name of 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile (CID 133288348) is 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile.
What is the SMILES notation for 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile?
The canonical SMILES for 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile is N#Cc1ccc(N2CCc3[nH]ncc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile?
The InChIKey is PTXRMWXJBYYTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-6-9-1-2-12(13(5-9)18(19)20)17-4-3-11-10(8-17)7-15-16-11/h1-2,5,7H,3-4,8H2,(H,15,16).
What are the key properties of 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile?
3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile has a molecular weight of 269.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile is sourced from PubChem (CID 133288348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).